SUMMARY OF RM1 CALCULATION, Site No: 6211 MOPAC2012 (Version: 13.227L) Mon Aug 19 21:10:57 2013 No. of days left = 361 Empirical Formula: C8 H26 O9 Ho = 44 atoms RM1 SPARKLE PRECISE NOINTER XYZ BFGS T=10D GNORM=0.25 + NOLOG GEO-OK SCFCRT=1.D-10 CHARGE=3.0 NUMERO DE COORDENAÇÃO = 9 PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 158.59013 KCAL/MOL = 663.54110 KJ/MOL TOTAL ENERGY = -4240.45468 EV ELECTRONIC ENERGY = -29592.30227 EV CORE-CORE REPULSION = 25351.84759 EV GRADIENT NORM = 0.24700 DIPOLE = 4.09454 DEBYE POINT GROUP: C2 NO. OF FILLED LEVELS = 56 CHARGE ON SYSTEM = 3 IONIZATION POTENTIAL = 21.075488 EV HOMO LUMO ENERGIES (EV) = -21.075 -8.132 MOLECULAR WEIGHT = 431.218 COSMO AREA = 276.40 SQUARE ANGSTROMS COSMO VOLUME = 364.91 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 43 H 30 9.60377 H 43 H 30 7.07209 H 42 H 26 2.64928 SCF CALCULATIONS = 189 WALL-CLOCK TIME = 15.570 SECONDS COMPUTATION TIME = 16.651 SECONDS FINAL GEOMETRY OBTAINED CHARGE RM1 SPARKLE PRECISE NOINTER XYZ BFGS T=10D GNORM=0.25 + NOLOG GEO-OK SCFCRT=1.D-10 CHARGE=3.0 NUMERO DE COORDENAÇÃO = 9 Ho 0.05736120 +1 -0.00409791 +1 0.00746170 +1 3.0000 O 2.45656990 +1 -0.00169798 +1 0.07487961 +1 -0.6215 O 0.85230247 +1 2.23202422 +1 0.27336937 +1 -0.6306 O 0.95427707 +1 0.36333937 +1 -2.17097880 +1 -0.6318 O 0.87238957 +1 -2.23722987 +1 -0.22021858 +1 -0.6307 O 0.83013804 +1 -0.35959129 +1 2.23467599 +1 -0.6319 O -1.74662057 +1 -1.01444396 +1 1.41137479 +1 -0.5309 O -1.67093944 +1 -1.46421233 +1 -1.05572098 +1 -0.5304 O -1.66952570 +1 1.00317240 +1 -1.49204270 +1 -0.5309 O -1.72869935 +1 1.45298093 +1 0.97522587 +1 -0.5303 C -2.18449910 +1 -2.33814396 +1 1.09338030 +1 -0.0028 C -2.62147070 +1 -2.30100554 +1 -0.37868102 +1 0.0068 C -2.09349255 +1 -1.15395419 +1 -2.38596115 +1 -0.0056 C -2.58298224 +1 0.30143230 +1 -2.34841103 +1 0.0047 C -2.64210257 +1 2.28873592 +1 0.24778508 +1 0.0067 C -2.12584632 +1 2.32627973 +1 -1.19836333 +1 -0.0026 C -2.22204761 +1 1.14195366 +1 2.28068486 +1 -0.0055 C -2.70659307 +1 -0.31415154 +1 2.21659394 +1 0.0049 H -1.32374302 +1 -3.01663192 +1 1.28960747 +1 0.1073 H -3.00426217 +1 -2.73575187 +1 1.74088482 +1 0.1619 H -2.63010751 +1 -3.32429579 +1 -0.82293295 +1 0.1388 H -3.65405027 +1 -1.89170249 +1 -0.48373210 +1 0.1220 H -1.21396784 +1 -1.31646038 +1 -3.04908091 +1 0.1067 H -2.88189539 +1 -1.82711955 +1 -2.80411572 +1 0.1631 H -3.62453131 +1 0.36945048 +1 -1.95468428 +1 0.1226 H -2.59176031 +1 0.75105488 +1 -3.36939293 +1 0.1387 H -1.25604130 +1 3.00538205 +1 -1.34718227 +1 0.1071 H -2.90967874 +1 2.72310564 +1 -1.88934356 +1 0.1619 H -3.67844776 +1 1.87844824 +1 0.29673250 +1 0.1220 H -2.67581121 +1 3.31208558 +1 0.69082501 +1 0.1387 H -1.37976285 +1 1.30615609 +1 2.99012274 +1 0.1067 H -3.03266298 +1 1.81435572 +1 2.65551559 +1 0.1631 H -3.72513411 +1 -0.38373391 +1 1.76676290 +1 0.1227 H -2.77002671 +1 -0.76387525 +1 3.23557603 +1 0.1387 H 3.07123875 +1 -0.70414138 +1 -0.18769463 +1 0.3109 H 0.50096153 +1 2.86295312 +1 0.91948133 +1 0.3131 H 0.46675557 +1 0.73635150 +1 -2.92072709 +1 0.3132 H 0.56245114 +1 -2.86587387 +1 -0.88928165 +1 0.3131 H 0.30551162 +1 -0.74011241 +1 2.95501265 +1 0.3134 H 3.05404281 +1 0.70194564 +1 0.37157442 +1 0.3108 H 1.49528956 +1 2.76337925 +1 -0.22173207 +1 0.3166 H 1.69029684 +1 -0.19918873 +1 2.65205007 +1 0.3162 H 1.48591117 +1 -2.76941307 +1 0.31015222 +1 0.3167 H 1.83969270 +1 0.21638884 +1 -2.53769188 +1 0.3162